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	hartrees
Energy at 0K	-233.071430
Energy at 298.15K	-233.081687
HF Energy	-233.071430
Nuclear repulsion energy	217.432552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3381	3058	16.69
2	A'	3355	3035	3.33
3	A'	3290	2976	30.42
4	A'	3279	2967	8.59
5	A'	3259	2948	9.75
6	A'	3217	2910	59.99
7	A'	3164	2862	24.44
8	A'	3136	2837	37.37
9	A'	1869	1691	16.69
10	A'	1786	1616	6.42
11	A'	1632	1477	5.27
12	A'	1596	1443	6.02
13	A'	1595	1443	12.22
14	A'	1544	1397	2.99
15	A'	1519	1374	2.64
16	A'	1511	1367	7.65
17	A'	1435	1298	0.18
18	A'	1407	1273	9.14
19	A'	1258	1138	0.92
20	A'	1158	1048	3.51
21	A'	1113	1007	4.11
22	A'	990	896	2.26
23	A'	849	768	3.84
24	A'	761	689	3.90
25	A'	453	410	0.97
26	A'	298	270	2.72
27	A'	201	181	0.32
28	A"	3232	2923	42.19
29	A"	3150	2849	20.16
30	A"	1621	1467	6.52
31	A"	1416	1281	0.89
32	A"	1210	1094	3.86
33	A"	1148	1039	9.47
34	A"	1115	1008	0.58
35	A"	1061	960	60.51
36	A"	911	824	6.14
37	A"	829	750	0.35
38	A"	683	618	30.62
39	A"	427	387	0.36
40	A"	330	298	0.10
41	A"	115	104	0.33
42	A"	85	76	0.35

Atom	x (Å)	y (Å)	z (Å)
H1	-2.022	1.266	0.000
C2	-1.205	0.563	0.000
H3	0.025	2.191	0.000
C4	0.000	1.114	0.000
H5	1.404	-0.572	0.000
C6	1.330	0.496	0.000
H7	3.407	0.733	0.000
H8	2.430	2.281	0.000
C9	2.444	1.206	0.000
H10	-2.358	-0.961	0.862
H11	-2.358	-0.961	-0.862
C12	-1.703	-0.859	0.000
H13	-1.262	-2.955	0.000
H14	-0.083	-2.011	-0.879
H15	-0.083	-2.011	0.879
C16	-0.715	-2.019	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0778	2.2457	2.0278	3.8882	3.4394	5.4556	4.5656	4.4664	2.4116	2.4116	2.1497	4.2893	3.9079	3.9079	3.5360
C2	1.0778		2.0400	1.3252	2.8456	2.5360	4.6158	4.0201	3.7054	2.0962	2.0962	1.5072	3.5185	2.9422	2.9422	2.6284
H3	2.2457	2.0400		1.0768	3.0878	2.1394	3.6834	2.4065	2.6121	4.0437	4.0437	3.5055	5.3039	4.2936	4.2936	4.2743
C4	2.0278	1.3252	1.0768		2.1941	1.4667	3.4286	2.6950	2.4457	3.2571	3.2571	2.6069	4.2602	3.2471	3.2471	3.2139
H5	3.8882	2.8456	3.0878	2.1941		1.0700	2.3908	3.0311	2.0593	3.8794	3.8794	3.1206	3.5757	2.2481	2.2481	2.5664
C6	3.4394	2.5360	2.1394	1.4667	1.0700		2.0911	2.0966	1.3212	4.0578	4.0578	3.3219	4.3153	3.0083	3.0083	3.2413
H7	5.4556	4.6158	3.6834	3.4286	2.3908	2.0911		1.8307	1.0731	6.0707	6.0707	5.3529	5.9498	4.5258	4.5258	4.9568
H8	4.5656	4.0201	2.4065	2.6950	3.0311	2.0966	1.8307		1.0750	5.8456	5.8456	5.1903	6.4059	5.0498	5.0498	5.3270
C9	4.4664	3.7054	2.6121	2.4457	2.0593	1.3212	1.0731	1.0750		5.3382	5.3382	4.6328	5.5715	4.1836	4.1836	4.5144
H10	2.4116	2.0962	4.0437	3.2571	3.8794	4.0578	6.0707	5.8456	5.3382		1.7241	1.0874	2.4337	3.0512	2.5059	2.1362
H11	2.4116	2.0962	4.0437	3.2571	3.8794	4.0578	6.0707	5.8456	5.3382	1.7241		1.0874	2.4337	2.5059	3.0512	2.1362
C12	2.1497	1.5072	3.5055	2.6069	3.1206	3.3219	5.3529	5.1903	4.6328	1.0874	1.0874		2.1415	2.1732	2.1732	1.5235
H13	4.2893	3.5185	5.3039	4.2602	3.5757	4.3153	5.9498	6.4059	5.5715	2.4337	2.4337	2.1415		1.7474	1.7474	1.0836
H14	3.9079	2.9422	4.2936	3.2471	2.2481	3.0083	4.5258	5.0498	4.1836	3.0512	2.5059	2.1732	1.7474		1.7578	1.0827
H15	3.9079	2.9422	4.2936	3.2471	2.2481	3.0083	4.5258	5.0498	4.1836	2.5059	3.0512	2.1732	1.7474	1.7578		1.0827
C16	3.5360	2.6284	4.2743	3.2139	2.5664	3.2413	4.9568	5.3270	4.5144	2.1362	2.1362	1.5235	1.0836	1.0827	1.0827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.702	H1	C2	C12	111.441
C2	C4	H3	115.881	C2	C4	C6	130.487
C2	C12	H10	106.667	C2	C12	H11	106.667
C2	C12	C16	120.282	H3	C4	C6	113.632
C4	C2	C12	133.857	C4	C6	H5	118.925
C4	C6	C9	122.541	H5	C6	C9	118.533
C6	C9	H7	121.353	C6	C9	H8	121.744
H7	C9	H8	116.903	H10	C12	H11	104.887
H10	C12	C16	108.653	H11	C12	C16	108.653
C12	C16	H13	109.288	C12	C16	H14	111.883
C12	C16	H15	111.883	H13	C16	H14	107.531
H13	C16	H15	107.531	H14	C16	H15	108.538

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.483
2	C	-0.210
3	H	0.431
4	C	0.187
5	H	0.175
6	C	0.029
7	H	0.420
8	H	0.620
9	C	-2.012
10	H	0.201
11	H	0.201
12	C	-0.331
13	H	0.308
14	H	0.317
15	H	0.317
16	C	-1.137

	x	y	z	Total
	-0.532	-0.489	0.000	0.723
CHELPG
AIM
ESP

	x	y	z
x	15.757	2.667	0.000
y	2.667	11.173	0.000
z	0.000	0.000	8.046

<r²>	218.605
(<r²>)^1/2	14.785

All results from a given calculation for C6H10 (1,3-Hexadiene, (Z)-)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)